About N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine
N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 25122891) has the molecular formula C24H27FN8O2S
and a molecular weight of 510.60 g/mol. Its IUPAC name is N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
Molecular Properties
| Compound Name | N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine |
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| PubChem CID | 25122891 |
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| Molecular Formula | C24H27FN8O2S |
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| Molecular Weight | 510.60 g/mol |
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| Exact Mass | 510.20 |
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| IUPAC Name | N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine |
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| SMILES | CCCc1cnc(N2CCC(n3ncc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1 |
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| InChI | InChI=1S/C24H27FN8O2S/c1-3-4-16-12-26-24(27-13-16)32-9-7-17(8-10-32)33-23-19(14-30-33)22(28-15-29-23)31-21-6-5-18(11-20(21)25)36(2,34)35/h5-6,11-15,17H,3-4,7-10H2,1-2H3,(H,28,29,31) |
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| InChIKey | MJHWOIAGWSZJCR-UHFFFAOYSA-N |
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| XLogP | 3.70 |
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| TPSA | 118.79 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 510.60 |
| LogP ≤ 5 | 3.70 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 25122891) is N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is CCCc1cnc(N2CCC(n3ncc4c(Nc5ccc(S(C)(=O)=O)cc5F)ncnc43)CC2)nc1.
What is the InChIKey of N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is MJHWOIAGWSZJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O2S/c1-3-4-16-12-26-24(27-13-16)32-9-7-17(8-10-32)33-23-19(14-30-33)22(28-15-29-23)31-21-6-5-18(11-20(21)25)36(2,34)35/h5-6,11-15,17H,3-4,7-10H2,1-2H3,(H,28,29,31).
What are the key properties of N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine?
N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 510.60 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoro-4-methylsulfonylphenyl)-1-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 25122891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).